(2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one

C16H11N5O3S — CID 177375601

IUPAC(2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
SMILESO=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N5O3S/c22-15-13-4-2-1-3-10(13)9-14(15)25-16-17-18-19-20(16)11-5-7-12(8-6-11)21(23)24/h1-8,14H,9H2/t14-/m0/s1
InChIKeyHJYKTNVRYXAANP-AWEZNQCLSA-N
MW353.36 g/mol
LogP2.47
Rot. Bonds4

About (2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one

(2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one (PubChem CID 177375601) has the molecular formula C16H11N5O3S and a molecular weight of 353.36 g/mol. Its IUPAC name is (2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
PubChem CID177375601
Molecular FormulaC16H11N5O3S
Molecular Weight353.36 g/mol
Exact Mass353.06
IUPAC Name(2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
SMILESO=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11N5O3S/c22-15-13-4-2-1-3-10(13)9-14(15)25-16-17-18-19-20(16)11-5-7-12(8-6-11)21(23)24/h1-8,14H,9H2/t14-/m0/s1
InChIKeyHJYKTNVRYXAANP-AWEZNQCLSA-N
XLogP2.47
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 692687
(1-phenyltetrazol-5-yl) N-(4-nitroanilino)-2-oxo-2-phenylethanimidothioate
CID 6377714
2-[(1-mesityl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]-1-indanone
CID 2810452
2-({1-[4-(dimethylamino)phenyl]-1H-1,2,3,4-tetraazol-5-yl}thio)indan-1-one
CID 2809803
Tetrazole, 1-phenyl-5-(4-fluorobenzoylmethylthio)-
CID 579442
1-(4-Fluorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 2383388
(2S)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375597
(2S)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375598
(2S)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375599
(2S)-2-[1-(3-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375600
(2S)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one
CID 177375602
1-(4-nitrophenyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone
CID 708619

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one (CID 177375601) is (2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one is O=C1c2ccccc2C[C@@H]1Sc1nnnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
The InChIKey is HJYKTNVRYXAANP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H11N5O3S/c22-15-13-4-2-1-3-10(13)9-14(15)25-16-17-18-19-20(16)11-5-7-12(8-6-11)21(23)24/h1-8,14H,9H2/t14-/m0/s1.
What are the key properties of (2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one?
(2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one has a molecular weight of 353.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-nitrophenyl)tetrazol-5-yl]sulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 177375601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).